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All results from a given calculation for CH4 (Methane)

using model chemistry: B2PLYP=FULL/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at B2PLYP=FULL/cc-pVTZ
 hartrees
Energy at 0K-40.491123
Energy at 298.15K-40.494140
HF Energy-40.422348
Nuclear repulsion energy13.491435
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B2PLYP=FULL/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3059 2924 0.00 170.57 0.00 0.00
2 E 1580 1510 0.00 11.94 0.75 0.86
2 E 1580 1510 0.00 11.94 0.75 0.86
3 T2 3167 3027 22.38 53.31 0.75 0.86
3 T2 3167 3027 22.38 53.31 0.75 0.86
3 T2 3167 3027 22.38 53.31 0.75 0.86
4 T2 1355 1295 12.11 0.28 0.75 0.86
4 T2 1355 1295 12.11 0.28 0.75 0.86
4 T2 1355 1295 12.11 0.28 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 9892.8 cm-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 9455.5 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at B2PLYP=FULL/cc-pVTZ
ABC
5.32360 5.32360 5.32360

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/cc-pVTZ

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
H2 0.627 0.627 0.627
H3 -0.627 -0.627 0.627
H4 -0.627 0.627 -0.627
H5 0.627 -0.627 -0.627

Atom - Atom Distances (Å)
  C1 H2 H3 H4 H5
C11.08551.08551.08551.0855
H21.08551.77261.77261.7726
H31.08551.77261.77261.7726
H41.08551.77261.77261.7726
H51.08551.77261.77261.7726

picture of Methane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 109.471 H2 C1 H4 109.471
H2 C1 H5 109.471 H3 C1 H4 109.471
H3 C1 H5 109.471 H4 C1 H5 109.471
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability